{"payload":{"pageCount":2,"repositories":[{"type":"Public","name":"feflow","owner":"OpenFreeEnergy","isFork":false,"description":"Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":5,"issueCount":41,"starsCount":13,"forksCount":1,"license":"MIT License","participation":[13,4,18,0,0,0,2,0,0,6,8,0,0,0,0,0,0,0,0,0,0,0,0,3,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,1,0,4,3,2,2,1,0,0,0,6],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-24T15:20:03.242Z"}},{"type":"Public","name":"IndustryBenchmarks2024","owner":"OpenFreeEnergy","isFork":false,"description":"Repository for the 2024 OpenFE industry benchmark efforts","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":2,"issueCount":8,"starsCount":7,"forksCount":18,"license":"MIT License","participation":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,27,1,0,0,3,14,13,1,7,4,10,17,8,10,8,7,6,4,27,11,0],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-24T14:06:01.784Z"}},{"type":"Public","name":"openfe-gromacs","owner":"OpenFreeEnergy","isFork":false,"description":"Gromacs-based protocols for Open Free Energy","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":4,"issueCount":25,"starsCount":1,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-24T13:35:36.028Z"}},{"type":"Public","name":"kartograf","owner":"OpenFreeEnergy","isFork":false,"description":"This is an package contains tools for setting up hybrid-topology FE calculations","allTopics":["free-energy-calculations","hybrid-topology","openfe","atom-mapping","python"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":3,"issueCount":6,"starsCount":21,"forksCount":1,"license":"MIT License","participation":[1,6,0,1,6,7,27,1,22,0,0,9,9,0,0,2,0,9,6,2,0,0,9,0,0,0,5,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,7,0,0,0,0,3,1,1,0,0],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-23T23:17:24.983Z"}},{"type":"Public","name":"pontibus","owner":"OpenFreeEnergy","isFork":false,"description":"Experimental OpenFE Protocols for Force Field Evaluation","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":20,"starsCount":0,"forksCount":0,"license":"MIT License","participation":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-23T21:39:40.548Z"}},{"type":"Public","name":"alchemiscale.org-site","owner":"OpenFreeEnergy","isFork":false,"description":"source files and deployment automation for the alchemiscale.org static site","allTopics":[],"primaryLanguage":{"name":"CSS","color":"#563d7c"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":null,"participation":[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-20T16:14:11.918Z"}},{"type":"Public","name":"alchemiscale","owner":"OpenFreeEnergy","isFork":false,"description":"a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":14,"issueCount":75,"starsCount":23,"forksCount":8,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-20T06:40:53.009Z"}},{"type":"Public","name":"openfreeenergy.github.io","owner":"OpenFreeEnergy","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"HTML","color":"#e34c26"},"pullRequestCount":2,"issueCount":12,"starsCount":1,"forksCount":2,"license":null,"participation":[0,0,0,0,0,1,0,0,0,0,4,3,0,0,0,0,0,2,0,0,0,0,1,0,0,0,0,0,0,0,0,11,7,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-19T14:04:31.488Z"}},{"type":"Public","name":"konnektor","owner":"OpenFreeEnergy","isFork":false,"description":"Algorithms for various Network Layouts and Tooling for planning FE Calculations","allTopics":["python","free-energy-calculations","network-planning","openfe"],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":10,"starsCount":11,"forksCount":2,"license":"MIT License","participation":[0,26,13,0,6,3,8,3,0,0,0,0,0,0,0,0,14,0,42,4,5,12,10,0,0,1,12,0,0,4,2,25,100,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,5,7],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-18T22:53:59.211Z"}},{"type":"Public","name":"openfe","owner":"OpenFreeEnergy","isFork":false,"description":"The Open Free Energy toolkit","allTopics":["molecular-dynamics","computational-chemistry","free-energy","biophysics","free-energy-calculations"],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":16,"issueCount":161,"starsCount":134,"forksCount":17,"license":"MIT License","participation":[12,21,40,32,24,33,3,23,46,0,7,5,1,3,6,16,27,26,53,98,66,27,17,43,8,8,74,57,53,37,8,2,1,1,0,3,2,5,3,2,8,0,2,12,3,2,1,4,5,6,12,6],"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-18T21:06:43.466Z"}},{"type":"Public","name":"gufe","owner":"OpenFreeEnergy","isFork":false,"description":"grand unified free energy by OpenFE","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":17,"issueCount":78,"starsCount":29,"forksCount":8,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-18T08:20:23.818Z"}},{"type":"Public","name":"alchemiscale.org-deployment","owner":"OpenFreeEnergy","isFork":false,"description":"deployment versioning and artifact generation for alchemiscale.org alchemiscale instances","allTopics":[],"primaryLanguage":null,"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-09-16T21:32:44.676Z"}},{"type":"Public","name":"alchemiscale-fah","owner":"OpenFreeEnergy","isFork":false,"description":"protocols and compute service for using alchemiscale with Folding@Home","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":7,"starsCount":2,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-08-26T22:11:39.152Z"}},{"type":"Public","name":"ofe-sphinx-theme","owner":"OpenFreeEnergy","isFork":false,"description":"Sphinx theme for Open Free Energy software based on the PyData theme.","allTopics":[],"primaryLanguage":{"name":"SCSS","color":"#c6538c"},"pullRequestCount":1,"issueCount":0,"starsCount":1,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-07-31T19:29:35.800Z"}},{"type":"Public","name":"ExampleNotebooks","owner":"OpenFreeEnergy","isFork":false,"description":"Notebooks demonstrating how to do simple tasks related to free energy calculations.","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":3,"issueCount":33,"starsCount":32,"forksCount":4,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-07-30T12:32:24.819Z"}},{"type":"Public","name":"openfe_analysis","owner":"OpenFreeEnergy","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":3,"issueCount":22,"starsCount":2,"forksCount":0,"license":"GNU General Public License v3.0","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-07-29T18:26:37.538Z"}},{"type":"Public","name":"Lomap","owner":"OpenFreeEnergy","isFork":false,"description":"Alchemical mutation scoring map","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":10,"starsCount":32,"forksCount":11,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-07-18T21:18:06.948Z"}},{"type":"Public","name":"protein-ligand-benchmark","owner":"OpenFreeEnergy","isFork":true,"description":"Protein-Ligand Benchmark Dataset for Free Energy Calculations","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":3,"starsCount":1,"forksCount":15,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-07-01T14:11:22.965Z"}},{"type":"Public","name":"cinnabar","owner":"OpenFreeEnergy","isFork":false,"description":"Package for consistent reporting of relative free energy results","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":6,"issueCount":44,"starsCount":37,"forksCount":12,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-06-05T15:17:54.863Z"}},{"type":"Public","name":"OMSF_workshop2024","owner":"OpenFreeEnergy","isFork":false,"description":"Materials and assets for the 2024 OMSF workshop","allTopics":[],"primaryLanguage":null,"pullRequestCount":0,"issueCount":0,"starsCount":5,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-05-16T09:31:56.814Z"}},{"type":"Public","name":"openfe_skunkworks","owner":"OpenFreeEnergy","isFork":false,"description":"experimental toybox","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":1,"issueCount":2,"starsCount":3,"forksCount":1,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-04-18T18:09:42.608Z"}},{"type":"Public","name":"pdbinf","owner":"OpenFreeEnergy","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":2,"starsCount":7,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-03-23T15:26:25.360Z"}},{"type":"Public","name":"openmmtools","owner":"OpenFreeEnergy","isFork":true,"description":"A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":2,"forksCount":77,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2024-01-24T16:53:21.230Z"}},{"type":"Public","name":"openfe-benchmarks","owner":"OpenFreeEnergy","isFork":false,"description":"","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":1,"issueCount":33,"starsCount":8,"forksCount":1,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-12-21T22:54:02.368Z"}},{"type":"Public","name":"validation-benchmarks","owner":"OpenFreeEnergy","isFork":false,"description":"Validation benchmark sets for free energy calculations","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-11-02T10:58:29.141Z"}},{"type":"Public","name":"exorcist","owner":"OpenFreeEnergy","isFork":false,"description":"Daemonless campaign-scale simulation orchestration","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":4,"issueCount":9,"starsCount":0,"forksCount":0,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-10-05T18:14:34.792Z"}},{"type":"Public","name":"SeparatedTopologies","owner":"OpenFreeEnergy","isFork":true,"description":"Exploratory work on free energy calculations with GROMACS using \"separated topologies\" approach (Rocklin et al., 2013).","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":7,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-09-14T16:57:45.422Z"}},{"type":"Public","name":"openff-toolkit","owner":"OpenFreeEnergy","isFork":true,"description":"The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at <a href=\"http://open-forcefield-toolkit.readthedocs.io\" rel=\"nofollow\">http://open-forcefield-toolkit.readthedocs.io</a>","allTopics":[],"primaryLanguage":{"name":"Jupyter Notebook","color":"#DA5B0B"},"pullRequestCount":0,"issueCount":0,"starsCount":1,"forksCount":90,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-07-17T10:33:00.359Z"}},{"type":"Public","name":"openmm","owner":"OpenFreeEnergy","isFork":true,"description":"OpenMM is a toolkit for molecular simulation using high performance GPU code. ","allTopics":[],"primaryLanguage":{"name":"C++","color":"#f34b7d"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":515,"license":null,"participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-06-09T13:13:47.011Z"}},{"type":"Public","name":"openff-models","owner":"OpenFreeEnergy","isFork":true,"description":"Helper classes for Pydantic compatibility in the OpenFF stack","allTopics":[],"primaryLanguage":{"name":"Python","color":"#3572A5"},"pullRequestCount":0,"issueCount":0,"starsCount":0,"forksCount":2,"license":"MIT License","participation":null,"lastUpdated":{"hasBeenPushedTo":true,"timestamp":"2023-04-29T11:50:53.423Z"}}],"repositoryCount":38,"userInfo":null,"searchable":true,"definitions":[],"typeFilters":[{"id":"all","text":"All"},{"id":"public","text":"Public"},{"id":"source","text":"Sources"},{"id":"fork","text":"Forks"},{"id":"archived","text":"Archived"},{"id":"template","text":"Templates"}],"compactMode":false},"title":"OpenFreeEnergy repositories"}